2-methylpropyl-(R)-2-hydroxypropanoate

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to fish

Type of information:

other: Trend analysis (OECD QSAR Toolbox 3.3.5.17)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model, acceptable in a regulatory context

Qualifier:

according to guideline

Guideline:

other: REACH guidance on information requirements and chemical safety assessment, chapter R.6: QSARs and grouping of chemicals, May 2008

Principles of method if other than guideline:

(Q)SAR calculation/trend analysis

GLP compliance:

no

Water media type:

freshwater

Total exposure duration:

96 h

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

232 mg/L

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Sublethal observations / clinical signs:

The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Linear approximation
Model equation: LC50 = + 2.39 (± 0.50) + 0.564 (± 0.181) * log Kow,  log(1/mol/L)
Domain  logical expression: Result: In Domain

(("a" and ("b" and ( not "c") )  )  and ("d" and "e" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alcohol AND Carboxylic acid ester AND Isopropyl AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetal OR Acetoxy OR Acid anhydride OR Acrylate OR Aliphatic Amine, primary OR Aliphatic Amine, secondary OR Aliphatic Amine, tertiary OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkenyl halide OR Alkoxy OR AlkoxySilane OR Alkyl arenes OR Alkyl halide OR Alkyne OR Allyl OR Alpha,beta unsaturated aldehyde OR Amidine OR Ammonium salt OR Aniline OR Aromatic heterocyclic halide OR Aromatic perhalogencarbons OR Aryl OR Aryl halide OR Azo OR Benzamide OR Benzodioxole OR Benzoxazole/ Benzisoxazole OR Benzyl OR Bicycloheptane  OR Biphenyl OR Bridged-ring carbocycles OR Carbohydrate/ Monosaccharide OR Carboxamide OR Carboxylic acid OR Cycloalkane OR Cycloalkene OR Cycloketone OR Dihydrofuran OR Dihydropyran OR Dihydrotriazolone OR Dihydroxyl group OR Diketone OR Dioxane OR Dioxolane OR Enol OR Epoxide OR Ether OR Fluorene OR Furane OR Fused carbocyclic aromatic OR Fused saturated carbocycles OR Fused saturated heterocycles OR Fused unsaturated heterocycles OR Glycerol and derivatives OR Haloacetamide  OR Hemiketal OR Hydantoin OR Imidazole OR Imidazolidine OR Isocyanate OR Ketone OR Lactams OR Maleate/ Fumarate OR Methacrylate OR Naphtalene OR Nitrile OR Nitrobenzene OR Oxolane OR Perflourocarbons derivatives OR Phenol OR Phosphate ester OR Phosphinate ester OR Phosphonate ester OR Pyrazolone OR Pyridine OR Pyrimidine OR Pyrrole OR Quinoline/ Isoquinoline OR Quinoxaline OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Semicarbazide OR Sulfide OR Sulfonamide OR Sulfonic acid OR Sulfonyl urea OR tert-Butyl OR Thioalcohol OR Thiocarbamate OR Thiocyanate OR Thiolactone OR Thiophene OR Thiophosphate OR Thiophosphoramide OR Triazole OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment OR Urea derivatives by Organic Functional groups (nested)

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.396

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.33

Conclusions:

By using trend analysis as data gap filling method in the OECD QSAR Toolbox 3.3.5.17, isobutyl-(R)-lactate is predicted to exhibit a 96 h LC50 for fish of 232 mg/L.

Executive summary:

By using trend analysis as data gap filling method in the OECD QSAR Toolbox 3.3.5.17, isobutyl-(R)-lactate is predicted to exhibit a 96 h LC₅₀ for fish of 232 mg/L.

Reference 2

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model, acceptable in a regulatory context

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: REACH guidance on information requirements and chemical safety assessment, chapter R.6: QSARs and grouping of chemicals, May 2008

GLP compliance:

no

Water media type:

freshwater

Total exposure duration:

96 h

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

107.8 mg/L

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Conclusions:

By using ECOSAR as data gap filling method implemented in the OECD QSAR Toolbox 3.3.5.17, isobutyl-(R)-lactate is predicted to exhibit a 96 h LC50 for fish of 107.8 mg/L.

Executive summary:

By using ECOSAR as data gap filling method implemented in the OECD QSAR Toolbox 3.3.5.17, isobutyl-(R)-lactate is predicted to exhibit a 96 h LC₅₀ for fish of 107.8 mg/L.

Description of key information

By using trend analysis as data gap filling method in the OECD QSAR Toolbox 3.3.5.17, isobutyl-(R)-lactate is predicted to exhibit a 96 h LC₅₀ for fish of 232 mg/L. By using ECOSAR as data gap filling method implemented in the OECD QSAR Toolbox 3.3.5.17, isobutyl-(R)-lactate is predicted to exhibit a 96 h LC₅₀ for fish of 107.8 mg/L – the latter is reported here as conservative key value for chemical safety assessment.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

107.8 mg/L

Additional information

In a weight-of-evidence approach to predict the 96 h LC₅₀ of isobutyl-(R)-lactate in fish, trend analysis was used as data gap filling method provided in the OECD QSAR Toolbox 3.3.5.17, as well as ECOSAR (also implemented in the OECD QSAR Toolbox). Using trend analysis, isobutyl-(R)-lactate is predicted to exhibit a 96 h LC₅₀ for fish of 232 mg/L, and ECOSAR revealed a 96 h LC₅₀ of 107.8 mg/L - the latter is reported here as conservative key value for chemical safety assessment.